# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1975907'
loop_
_audit_author_name
_audit_author_address
'Han Shengwei'
;Bohai University
China
;
_audit_update_record             
;
2020-01-07 deposited with the CCDC.	2020-10-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H24 N4 O7 Zn'
_chemical_formula_weight         593.88

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/n  '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.7920(4)
_cell_length_b                   18.8461(8)
_cell_length_c                   13.1548(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.9250(10)
_cell_angle_gamma                90.00
_cell_volume                     2649.96(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6654
_cell_measurement_theta_min      1.90
_cell_measurement_theta_max      28.58

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1224
_exptl_absorpt_coefficient_mu    0.982
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.8667
_exptl_absorpt_correction_T_max  0.8997
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'sealed tube'
_diffrn_measurement_method       graphite
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19491
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0243
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.90
_diffrn_reflns_theta_max         28.58
_reflns_number_total             6720
_reflns_number_gt                5093
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0559P)²+0.5097P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6720
_refine_ls_number_parameters     361
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0342
_refine_ls_wR_factor_ref         0.1010
_refine_ls_wR_factor_gt          0.0923
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.64435(2) 0.148849(11) 0.548408(16) 0.03759(8) Uani 1 1 d . . .
N1 N 0.54386(15) 0.83426(8) 0.50333(12) 0.0389(3) Uani 1 1 d . . .
O1 O 0.58073(13) 0.61065(9) 0.51174(13) 0.0585(4) Uani 1 1 d . . .
O1W O 1.03624(19) 0.14383(15) 0.6624(3) 0.1278(11) Uani 1 1 d . . .
C1 C 0.6326(2) 0.88013(11) 0.48514(17) 0.0488(5) Uani 1 1 d . . .
H1A H 0.6089 0.9219 0.4501 0.059 Uiso 1 1 calc R . .
N2 N 0.77688(16) 0.63528(9) 0.58267(13) 0.0463(4) Uani 1 1 d . . .
H2B H 0.8554 0.6265 0.5846 0.056 Uiso 1 1 calc R . .
O2 O 0.97581(15) 0.33841(10) 0.32783(16) 0.0744(5) Uani 1 1 d . . .
C2 C 0.7575(2) 0.86789(13) 0.5163(2) 0.0608(6) Uani 1 1 d . . .
H2A H 0.8172 0.9006 0.5018 0.073 Uiso 1 1 calc R . .
N3 N 0.78250(16) 0.31597(9) 0.25008(13) 0.0455(4) Uani 1 1 d . . .
H3B H 0.7064 0.3304 0.2367 0.055 Uiso 1 1 calc R . .
O3 O 0.8207(2) 0.06971(11) 0.66719(16) 0.0864(6) Uani 1 1 d . . .
C3 C 0.7932(2) 0.80658(12) 0.56928(18) 0.0542(5) Uani 1 1 d . . .
H3A H 0.8774 0.7975 0.5909 0.065 Uiso 1 1 calc R . .
N4 N 0.73463(16) 0.13381(8) 0.42366(12) 0.0420(4) Uani 1 1 d . . .
O4 O 0.61991(17) 0.06302(9) 0.62412(14) 0.0670(5) Uani 1 1 d . . .
C4 C 0.70335(18) 0.75866(10) 0.59006(14) 0.0406(4) Uani 1 1 d . . .
O5 O 0.82094(15) -0.25590(7) 0.90418(12) 0.0531(4) Uani 1 1 d . . .
C5 C 0.58020(18) 0.77477(10) 0.55446(14) 0.0396(4) Uani 1 1 d . . .
H5A H 0.5189 0.7424 0.5667 0.048 Uiso 1 1 calc R . .
C6 C 0.73667(19) 0.69063(11) 0.64796(15) 0.0479(5) Uani 1 1 d . . .
H6A H 0.8032 0.7000 0.7038 0.057 Uiso 1 1 calc R . .
H6B H 0.6644 0.6740 0.6776 0.057 Uiso 1 1 calc R . .
O6 O 0.61707(17) -0.24970(10) 0.91460(17) 0.0776(5) Uani 1 1 d . . .
C7 C 0.69309(17) 0.59770(10) 0.51949(15) 0.0423(4) Uani 1 1 d . . .
C8 C 0.74064(17) 0.53814(10) 0.46006(14) 0.0405(4) Uani 1 1 d . . .
C9 C 0.85891(17) 0.53657(11) 0.42943(16) 0.0467(5) Uani 1 1 d . . .
H9A H 0.9128 0.5749 0.4435 0.056 Uiso 1 1 calc R . .
C10 C 0.89629(18) 0.47812(11) 0.37813(17) 0.0478(5) Uani 1 1 d . . .
H10A H 0.9756 0.4774 0.3581 0.057 Uiso 1 1 calc R . .
C11 C 0.81733(17) 0.42044(10) 0.35605(14) 0.0409(4) Uani 1 1 d . . .
C12 C 0.69778(18) 0.42321(11) 0.38417(15) 0.0449(4) Uani 1 1 d . . .
H12A H 0.6429 0.3855 0.3682 0.054 Uiso 1 1 calc R . .
C13 C 0.66040(18) 0.48120(11) 0.43528(16) 0.0449(4) Uani 1 1 d . . .
H13A H 0.5802 0.4824 0.4536 0.054 Uiso 1 1 calc R . .
C14 C 0.86529(19) 0.35542(11) 0.30944(16) 0.0456(5) Uani 1 1 d . . .
C15 C 0.8175(2) 0.24902(11) 0.20727(16) 0.0531(5) Uani 1 1 d . . .
H15A H 0.9019 0.2530 0.1905 0.064 Uiso 1 1 calc R . .
H15B H 0.7622 0.2400 0.1440 0.064 Uiso 1 1 calc R . .
C16 C 0.81161(17) 0.18657(10) 0.27860(14) 0.0396(4) Uani 1 1 d . . .
C17 C 0.8717(2) 0.12409(13) 0.26286(18) 0.0588(6) Uani 1 1 d . . .
H17A H 0.9182 0.1201 0.2086 0.071 Uiso 1 1 calc R . .
C18 C 0.8633(3) 0.06726(14) 0.3274(2) 0.0774(8) Uani 1 1 d . . .
H18A H 0.9038 0.0248 0.3171 0.093 Uiso 1 1 calc R . .
C19 C 0.7945(2) 0.07395(12) 0.40694(18) 0.0612(6) Uani 1 1 d . . .
H19A H 0.7895 0.0356 0.4506 0.073 Uiso 1 1 calc R . .
C20 C 0.74422(19) 0.18868(10) 0.36041(15) 0.0436(4) Uani 1 1 d . . .
H20A H 0.7031 0.2306 0.3723 0.052 Uiso 1 1 calc R . .
C21 C 0.7216(2) 0.04029(10) 0.67243(15) 0.0468(5) Uani 1 1 d . . .
C22 C 0.71558(17) -0.02594(9) 0.73425(13) 0.0373(4) Uani 1 1 d . . .
C23 C 0.82346(18) -0.05104(10) 0.79272(15) 0.0437(4) Uani 1 1 d . . .
H23A H 0.8969 -0.0247 0.7975 0.052 Uiso 1 1 calc R . .
C24 C 0.82249(18) -0.11489(10) 0.84383(15) 0.0430(4) Uani 1 1 d . . .
H24A H 0.8958 -0.1318 0.8814 0.052 Uiso 1 1 calc R . .
C25 C 0.71366(18) -0.15384(9) 0.83973(14) 0.0369(4) Uani 1 1 d . . .
C26 C 0.60390(18) -0.12719(11) 0.78507(15) 0.0425(4) Uani 1 1 d . . .
H26A H 0.5292 -0.1519 0.7843 0.051 Uiso 1 1 calc R . .
C27 C 0.60601(17) -0.06403(10) 0.73191(14) 0.0421(4) Uani 1 1 d . . .
H27A H 0.5328 -0.0470 0.6942 0.051 Uiso 1 1 calc R . .
C28 C 0.7141(2) -0.22528(11) 0.89022(15) 0.0465(5) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O5 1.9202(13) 2_656 ?
Zn1 O4 1.9367(15) . ?
Zn1 N4 2.0405(16) . ?
Zn1 N1 2.0759(16) 3_666 ?
N1 C1 1.336(3) . ?
N1 C5 1.338(2) . ?
N1 Zn1 2.0759(16) 3_666 ?
O1 C7 1.227(2) . ?
C1 C2 1.373(3) . ?
N2 C7 1.343(3) . ?
N2 C6 1.455(3) . ?
O2 C14 1.227(3) . ?
C2 C3 1.377(3) . ?
N3 C14 1.330(3) . ?
N3 C15 1.453(3) . ?
O3 C21 1.215(3) . ?
C3 C4 1.380(3) . ?
N4 C19 1.333(3) . ?
N4 C20 1.340(2) . ?
O4 C21 1.265(3) . ?
C4 C5 1.381(3) . ?
C4 C6 1.509(3) . ?
O5 C28 1.280(3) . ?
O5 Zn1 1.9202(13) 2_646 ?
O6 C28 1.226(3) . ?
C7 C8 1.498(3) . ?
C8 C9 1.391(3) . ?
C8 C13 1.389(3) . ?
C9 C10 1.381(3) . ?
C10 C11 1.387(3) . ?
C11 C12 1.391(3) . ?
C11 C14 1.494(3) . ?
C12 C13 1.373(3) . ?
C15 C16 1.512(3) . ?
C16 C17 1.374(3) . ?
C16 C20 1.380(3) . ?
C17 C18 1.378(3) . ?
C18 C19 1.369(3) . ?
C21 C22 1.496(3) . ?
C22 C27 1.380(3) . ?
C22 C23 1.387(3) . ?
C23 C24 1.379(3) . ?
C24 C25 1.380(3) . ?
C25 C26 1.392(3) . ?
C25 C28 1.501(3) . ?
C26 C27 1.382(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Zn1 O4 130.40(7) 2_656 . ?
O5 Zn1 N4 107.32(7) 2_656 . ?
O4 Zn1 N4 114.31(7) . . ?
O5 Zn1 N1 95.82(6) 2_656 3_666 ?
O4 Zn1 N1 95.75(7) . 3_666 ?
N4 Zn1 N1 108.16(6) . 3_666 ?
C1 N1 C5 117.68(17) . . ?
C1 N1 Zn1 122.36(14) . 3_666 ?
C5 N1 Zn1 119.94(13) . 3_666 ?
N1 C1 C2 122.4(2) . . ?
C7 N2 C6 120.88(17) . . ?
C1 C2 C3 119.1(2) . . ?
C14 N3 C15 121.59(18) . . ?
C2 C3 C4 119.6(2) . . ?
C19 N4 C20 118.01(18) . . ?
C19 N4 Zn1 123.11(14) . . ?
C20 N4 Zn1 118.59(13) . . ?
C21 O4 Zn1 111.77(15) . . ?
C5 C4 C3 117.32(18) . . ?
C5 C4 C6 120.61(18) . . ?
C3 C4 C6 122.07(18) . . ?
C28 O5 Zn1 126.84(14) . 2_646 ?
N1 C5 C4 123.81(18) . . ?
N2 C6 C4 112.39(16) . . ?
O1 C7 N2 121.33(19) . . ?
O1 C7 C8 120.73(18) . . ?
N2 C7 C8 117.92(16) . . ?
C9 C8 C13 118.87(18) . . ?
C9 C8 C7 124.14(18) . . ?
C13 C8 C7 116.99(17) . . ?
C10 C9 C8 120.02(19) . . ?
C9 C10 C11 121.00(18) . . ?
C10 C11 C12 118.71(19) . . ?
C10 C11 C14 119.41(17) . . ?
C12 C11 C14 121.75(18) . . ?
C13 C12 C11 120.40(19) . . ?
C12 C13 C8 120.94(18) . . ?
O2 C14 N3 121.7(2) . . ?
O2 C14 C11 121.1(2) . . ?
N3 C14 C11 117.18(17) . . ?
N3 C15 C16 113.59(16) . . ?
C17 C16 C20 116.93(19) . . ?
C17 C16 C15 120.83(18) . . ?
C20 C16 C15 122.23(18) . . ?
C16 C17 C18 120.0(2) . . ?
C19 C18 C17 119.2(2) . . ?
N4 C19 C18 122.0(2) . . ?
N4 C20 C16 123.79(18) . . ?
O3 C21 O4 121.8(2) . . ?
O3 C21 C22 121.1(2) . . ?
O4 C21 C22 117.12(19) . . ?
C27 C22 C23 119.08(17) . . ?
C27 C22 C21 121.55(17) . . ?
C23 C22 C21 119.33(18) . . ?
C24 C23 C22 120.38(18) . . ?
C23 C24 C25 120.57(17) . . ?
C24 C25 C26 119.18(17) . . ?
C24 C25 C28 120.62(17) . . ?
C26 C25 C28 120.16(18) . . ?
C27 C26 C25 119.99(18) . . ?
C22 C27 C26 120.70(17) . . ?
O6 C28 O5 125.3(2) . . ?
O6 C28 C25 120.1(2) . . ?
O5 C28 C25 114.54(19) . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        28.58
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.051
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 1975909'
loop_
_audit_author_name
_audit_author_address
'Han Shengwei'
;Bohai University
China
;
_audit_update_record             
;
2020-01-07 deposited with the CCDC.	2020-10-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H22 N4 O6 Zn'
_chemical_formula_weight         575.87

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C2/c  '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   29.2681(10)
_cell_length_b                   10.0831(3)
_cell_length_c                   22.0305(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 129.9080(10)
_cell_angle_gamma                90.00
_cell_volume                     4987.1(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7461
_cell_measurement_theta_min      1.81
_cell_measurement_theta_max      28.39

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2368
_exptl_absorpt_coefficient_mu    1.038
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.8599
_exptl_absorpt_correction_T_max  0.8944
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'sealed tube'
_diffrn_measurement_method       graphite
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17990
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_av_sigmaI/netI    0.0219
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.81
_diffrn_reflns_theta_max         28.39
_reflns_number_total             6251
_reflns_number_gt                5155
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0563P)²+5.1883P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6251
_refine_ls_number_parameters     352
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0343
_refine_ls_wR_factor_ref         0.1014
_refine_ls_wR_factor_gt          0.0930
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.796310(10) 0.15690(2) 0.736259(12) 0.03043(8) Uani 1 1 d . . .
O1 O 0.57260(7) -0.01024(16) 0.41378(9) 0.0461(4) Uani 1 1 d . . .
N1 N 0.76935(7) 0.07068(16) 0.63133(9) 0.0332(3) Uani 1 1 d . . .
C1 C 0.72669(9) -0.02207(19) 0.59705(11) 0.0322(4) Uani 1 1 d . . .
H1A H 0.7092 -0.0419 0.6209 0.039 Uiso 1 1 d R . .
O2 O 0.89965(7) -0.00986(16) 1.04448(9) 0.0475(4) Uani 1 1 d . . .
N2 N 0.61689(8) -0.16924(17) 0.50674(11) 0.0387(4) Uani 1 1 d . . .
H2A H 0.6174 -0.2161 0.5419 0.046 Uiso 1 1 d R . .
C2 C 0.70644(9) -0.0910(2) 0.52940(11) 0.0347(4) Uani 1 1 d . . .
N3 N 0.86311(7) 0.03016(17) 0.82418(9) 0.0340(3) Uani 1 1 d . . .
O3 O 0.77631(8) 0.21407(18) 0.82795(12) 0.0562(4) Uani 1 1 d . . .
C3 C 0.73164(11) -0.0601(3) 0.49551(13) 0.0509(6) Uani 1 1 d . . .
H3A H 0.7187 -0.1048 0.4483 0.061 Uiso 1 1 d R . .
N4 N 0.91294(8) -0.22769(17) 1.03916(9) 0.0384(4) Uani 1 1 d . . .
H4A H 0.9324 -0.3022 1.0664 0.046 Uiso 1 1 d R . .
O4 O 0.72212(7) 0.09786(17) 0.71857(9) 0.0451(4) Uani 1 1 d . . .
C4 C 0.77546(12) 0.0359(3) 0.52974(15) 0.0625(7) Uani 1 1 d . . .
H4B H 0.7933 0.0584 0.5068 0.075 Uiso 1 1 d R . .
O5 O 0.64082(8) -0.20278(16) 0.73776(10) 0.0611(5) Uani 1 1 d . . .
C5 C 0.79332(11) 0.0985(3) 0.59739(14) 0.0505(6) Uani 1 1 d . . .
H5A H 0.8241 0.1643 0.6213 0.061 Uiso 1 1 d R . .
O6 O 0.73151(9) -0.13331(17) 0.81739(14) 0.0643(6) Uani 1 1 d . . .
C6 C 0.66003(10) -0.1982(2) 0.49620(13) 0.0415(5) Uani 1 1 d . . .
H6A H 0.6395 -0.2087 0.4408 0.050 Uiso 1 1 d R . .
H6B H 0.6795 -0.2805 0.5220 0.050 Uiso 1 1 d R . .
C7 C 0.57679(9) -0.0724(2) 0.46541(11) 0.0354(4) Uani 1 1 d . . .
C8 C 0.53778(8) -0.0387(2) 0.48491(11) 0.0345(4) Uani 1 1 d . . .
C9 C 0.55413(9) -0.0598(2) 0.55890(11) 0.0419(5) Uani 1 1 d . . .
H9A H 0.5918 -0.1002 0.6002 0.050 Uiso 1 1 d R . .
C10 C 0.51670(9) -0.0226(2) 0.57359(12) 0.0419(5) Uani 1 1 d . . .
H10A H 0.5347 -0.0437 0.6273 0.063 Uiso 1 1 d R . .
C11 C 0.91762(9) 0.0240(2) 0.84569(12) 0.0388(4) Uani 1 1 d . . .
H11A H 0.9272 0.0826 0.8209 0.047 Uiso 1 1 d R . .
C12 C 0.95972(10) -0.0652(3) 0.90143(14) 0.0464(5) Uani 1 1 d . . .
H12A H 0.9984 -0.0687 0.9160 0.056 Uiso 1 1 d R . .
C13 C 0.94606(10) -0.1495(2) 0.93735(13) 0.0429(5) Uani 1 1 d . . .
H13A H 0.9751 -0.2123 0.9762 0.052 Uiso 1 1 d R . .
C14 C 0.89065(9) -0.14304(19) 0.91680(11) 0.0333(4) Uani 1 1 d . . .
C15 C 0.85059(9) -0.0518(2) 0.85958(11) 0.0336(4) Uani 1 1 d . . .
H15A H 0.8129 -0.0472 0.8449 0.040 Uiso 1 1 calc R . .
C16 C 0.87176(9) -0.2304(2) 0.95274(11) 0.0395(5) Uani 1 1 d . . .
H16A H 0.8334 -0.2012 0.9338 0.047 Uiso 1 1 d R . .
H16B H 0.8676 -0.3199 0.9350 0.047 Uiso 1 1 d R . .
C17 C 0.92217(8) -0.1158(2) 1.07853(11) 0.0328(4) Uani 1 1 d . . .
C18 C 0.96277(8) -0.12425(19) 1.16736(11) 0.0308(4) Uani 1 1 d . . .
C19 C 0.98088(10) -0.0058(2) 1.20864(12) 0.0383(4) Uani 1 1 d . . .
H19B H 1.0023 0.0446 1.1971 0.058 Uiso 1 1 d R . .
C20 C 0.98184(10) -0.2434(2) 1.20869(12) 0.0398(5) Uani 1 1 d . . .
H20B H 0.9477 -0.2931 1.1928 0.060 Uiso 1 1 d R . .
C21 C 0.73069(9) 0.14976(18) 0.77738(12) 0.0339(4) Uani 1 1 d . . .
C22 C 0.68143(8) 0.13929(18) 0.78195(10) 0.0281(4) Uani 1 1 d . . .
C23 C 0.65993(9) 0.2587(2) 0.78650(12) 0.0360(4) Uani 1 1 d . . .
H23A H 0.6778 0.3405 0.7889 0.043 Uiso 1 1 d R . .
C24 C 0.61305(10) 0.2608(2) 0.78759(13) 0.0437(5) Uani 1 1 d . . .
H24A H 0.5981 0.3438 0.7898 0.052 Uiso 1 1 d R . .
C25 C 0.58782(10) 0.1441(2) 0.78519(14) 0.0448(5) Uani 1 1 d . . .
H25A H 0.5560 0.1455 0.7872 0.054 Uiso 1 1 d R . .
C26 C 0.60868(9) 0.0249(2) 0.78090(12) 0.0377(4) Uani 1 1 d . . .
H26A H 0.5904 -0.0563 0.7785 0.045 Uiso 1 1 d R . .
C27 C 0.65552(8) 0.02074(18) 0.77909(10) 0.0282(4) Uani 1 1 d . . .
C28 C 0.67764(10) -0.1126(2) 0.77817(12) 0.0365(4) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O4 2.0336(16) . ?
Zn1 N3 2.0853(16) . ?
Zn1 O5 2.0891(19) 4_656 ?
Zn1 N1 2.0933(16) . ?
Zn1 O6 2.302(2) 4_656 ?
Zn1 C28 2.529(2) 4_656 ?
Zn1 C21 2.5974(19) . ?
O1 C7 1.234(2) . ?
N1 C1 1.340(3) . ?
N1 C5 1.342(3) . ?
C1 C2 1.387(3) . ?
O2 C17 1.226(2) . ?
N2 C7 1.338(3) . ?
N2 C6 1.452(3) . ?
C2 C3 1.380(3) . ?
C2 C6 1.507(3) . ?
N3 C15 1.339(2) . ?
N3 C11 1.343(3) . ?
O3 C21 1.239(3) . ?
C3 C4 1.382(4) . ?
N4 C17 1.341(3) . ?
N4 C16 1.461(2) . ?
O4 C21 1.264(2) . ?
C4 C5 1.376(4) . ?
O5 C28 1.245(3) . ?
O5 Zn1 2.0891(18) 4_646 ?
O6 C28 1.236(3) . ?
O6 Zn1 2.3021(19) 4_646 ?
C7 C8 1.494(3) . ?
C8 C9 1.389(3) . ?
C8 C10 1.396(3) 5_656 ?
C9 C10 1.379(3) . ?
C10 C8 1.396(3) 5_656 ?
C11 C12 1.376(3) . ?
C12 C13 1.384(3) . ?
C13 C14 1.377(3) . ?
C14 C15 1.383(3) . ?
C14 C16 1.507(3) . ?
C17 C18 1.505(3) . ?
C18 C19 1.384(3) . ?
C18 C20 1.390(3) . ?
C19 C19 1.399(4) 2_757 ?
C20 C20 1.400(4) 2_757 ?
C21 C22 1.512(3) . ?
C22 C23 1.392(3) . ?
C22 C27 1.395(3) . ?
C23 C24 1.388(3) . ?
C24 C25 1.372(3) . ?
C25 C26 1.379(3) . ?
C26 C27 1.398(3) . ?
C27 C28 1.497(3) . ?
C28 Zn1 2.529(2) 4_646 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Zn1 N3 104.37(6) . . ?
O4 Zn1 O5 153.55(7) . 4_656 ?
N3 Zn1 O5 91.40(7) . 4_656 ?
O4 Zn1 N1 93.85(6) . . ?
N3 Zn1 N1 103.64(7) . . ?
O5 Zn1 N1 103.03(7) 4_656 . ?
O4 Zn1 O6 100.84(6) . 4_656 ?
N3 Zn1 O6 148.43(7) . 4_656 ?
O5 Zn1 O6 58.50(6) 4_656 4_656 ?
N1 Zn1 O6 93.21(7) . 4_656 ?
O4 Zn1 C28 128.01(7) . 4_656 ?
N3 Zn1 C28 120.09(7) . 4_656 ?
O5 Zn1 C28 29.35(7) 4_656 4_656 ?
N1 Zn1 C28 99.98(6) . 4_656 ?
O6 Zn1 C28 29.17(6) 4_656 4_656 ?
O4 Zn1 C21 28.50(6) . . ?
N3 Zn1 C21 96.98(6) . . ?
O5 Zn1 C21 129.91(8) 4_656 . ?
N1 Zn1 C21 122.31(7) . . ?
O6 Zn1 C21 96.17(6) 4_656 . ?
C28 Zn1 C21 114.79(6) 4_656 . ?
C1 N1 C5 117.58(18) . . ?
C1 N1 Zn1 117.85(12) . . ?
C5 N1 Zn1 124.53(15) . . ?
N1 C1 C2 123.86(18) . . ?
C7 N2 C6 120.74(18) . . ?
C3 C2 C1 117.4(2) . . ?
C3 C2 C6 121.82(19) . . ?
C1 C2 C6 120.77(18) . . ?
C15 N3 C11 118.22(17) . . ?
C15 N3 Zn1 118.39(13) . . ?
C11 N3 Zn1 123.36(14) . . ?
C2 C3 C4 119.6(2) . . ?
C17 N4 C16 120.95(17) . . ?
C21 O4 Zn1 101.37(14) . . ?
C5 C4 C3 119.2(2) . . ?
C28 O5 Zn1 95.32(15) . 4_646 ?
N1 C5 C4 122.4(2) . . ?
C28 O6 Zn1 85.66(14) . 4_646 ?
N2 C6 C2 112.55(17) . . ?
O1 C7 N2 121.5(2) . . ?
O1 C7 C8 120.49(19) . . ?
N2 C7 C8 117.94(18) . . ?
C9 C8 C10 118.72(19) . 5_656 ?
C9 C8 C7 123.45(18) . . ?
C10 C8 C7 117.77(18) 5_656 . ?
C10 C9 C8 120.43(19) . . ?
C9 C10 C8 120.85(19) . 5_656 ?
N3 C11 C12 121.75(19) . . ?
C11 C12 C13 119.4(2) . . ?
C14 C13 C12 119.59(19) . . ?
C13 C14 C15 117.53(19) . . ?
C13 C14 C16 123.43(18) . . ?
C15 C14 C16 119.04(18) . . ?
N3 C15 C14 123.54(18) . . ?
N4 C16 C14 113.55(17) . . ?
O2 C17 N4 122.09(18) . . ?
O2 C17 C18 120.74(19) . . ?
N4 C17 C18 117.16(17) . . ?
C19 C18 C20 119.46(18) . . ?
C19 C18 C17 117.08(17) . . ?
C20 C18 C17 123.45(18) . . ?
C18 C19 C19 120.33(11) . 2_757 ?
C18 C20 C20 120.17(11) . 2_757 ?
O3 C21 O4 121.93(19) . . ?
O3 C21 C22 120.00(18) . . ?
O4 C21 C22 117.94(18) . . ?
O3 C21 Zn1 71.82(12) . . ?
O4 C21 Zn1 50.13(10) . . ?
C22 C21 Zn1 167.20(14) . . ?
C23 C22 C27 119.14(17) . . ?
C23 C22 C21 116.03(17) . . ?
C27 C22 C21 124.79(16) . . ?
C24 C23 C22 120.79(19) . . ?
C25 C24 C23 120.01(19) . . ?
C24 C25 C26 119.98(19) . . ?
C25 C26 C27 120.9(2) . . ?
C22 C27 C26 119.20(17) . . ?
C22 C27 C28 122.85(16) . . ?
C26 C27 C28 117.88(18) . . ?
O6 C28 O5 120.4(2) . . ?
O6 C28 C27 120.74(19) . . ?
O5 C28 C27 118.81(19) . . ?
O6 C28 Zn1 65.17(12) . 4_646 ?
O5 C28 Zn1 55.33(11) . 4_646 ?
C27 C28 Zn1 173.90(16) . 4_646 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        28.39
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.672
_refine_diff_density_rms         0.058
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1975911'
loop_
_audit_author_name
_audit_author_address
'Han Shengwei'
;The Cambridge Crystallographic Data Centre
China
;
_audit_update_record             
;
2020-04-17 deposited with the CCDC.	2020-10-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H15 Cd N2 O6'
_chemical_formula_weight         467.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P-1   '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.4820(3)
_cell_length_b                   8.3416(4)
_cell_length_c                   14.5588(6)
_cell_angle_alpha                78.9440(10)
_cell_angle_beta                 87.6710(10)
_cell_angle_gamma                76.2220(10)
_cell_volume                     866.11(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5071
_cell_measurement_theta_min      1.43
_cell_measurement_theta_max      28.33

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.793
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             466
_exptl_absorpt_coefficient_mu    1.300
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.8289
_exptl_absorpt_correction_T_max  0.8702
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'sealed tube'
_diffrn_measurement_method       graphite
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6366
_diffrn_reflns_av_R_equivalents  0.0112
_diffrn_reflns_av_sigmaI/netI    0.0190
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.43
_diffrn_reflns_theta_max         28.33
_reflns_number_total             4277
_reflns_number_gt                4032
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0280P)²+0.4540P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4277
_refine_ls_number_parameters     244
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0213
_refine_ls_R_factor_gt           0.0195
_refine_ls_wR_factor_ref         0.0521
_refine_ls_wR_factor_gt          0.0507
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd -0.213592(16) 0.314188(14) 0.411171(8) 0.02405(5) Uani 1 1 d . . .
O1 O -0.7254(2) 0.95156(17) 0.49485(10) 0.0370(3) Uani 1 1 d . . .
N1 N -0.0823(2) 0.18235(18) 0.29529(10) 0.0262(3) Uani 1 1 d . . .
C1 C -0.6219(2) 0.8589(2) 0.44673(12) 0.0247(3) Uani 1 1 d . . .
O1W O 0.0669(2) 0.26373(18) 0.48099(11) 0.0418(4) Uani 1 1 d . . .
H1WA H 0.1092 0.1583 0.4965 0.050 Uiso 1 1 d R . .
H1WB H 0.1183 0.3110 0.5156 0.050 Uiso 1 1 d R . .
O2 O -0.5933(2) 0.70231(17) 0.46823(11) 0.0438(4) Uani 1 1 d . . .
N2 N 0.25415(19) -0.33603(18) 0.20070(10) 0.0255(3) Uani 1 1 d . . .
H2A H 0.3746 -0.3603 0.2153 0.031 Uiso 1 1 d R . .
C2 C -0.5373(2) 0.9325(2) 0.35816(12) 0.0234(3) Uani 1 1 d . . .
O3 O -0.40540(18) 0.54046(15) 0.30164(9) 0.0309(3) Uani 1 1 d . . .
C3 C -0.5872(3) 1.1057(2) 0.32463(14) 0.0326(4) Uani 1 1 d . . .
H3A H -0.6630 1.1772 0.3625 0.039 Uiso 1 1 d R . .
O4 O -0.21816(18) 0.59475(15) 0.39710(9) 0.0305(3) Uani 1 1 d . . .
C4 C -0.5280(3) 1.1738(2) 0.23792(15) 0.0384(4) Uani 1 1 d . . .
H4A H -0.5628 1.2929 0.2153 0.046 Uiso 1 1 d R . .
C5 C -0.4205(3) 1.0710(3) 0.18312(14) 0.0361(4) Uani 1 1 d . . .
H5B H -0.3817 1.1179 0.1223 0.043 Uiso 1 1 d R . .
O6 O 0.04188(17) -0.34749(19) 0.09722(9) 0.0351(3) Uani 1 1 d . . .
C6 C -0.3656(2) 0.8990(2) 0.21634(12) 0.0286(3) Uani 1 1 d . . .
H6A H -0.2891 0.8275 0.1787 0.034 Uiso 1 1 d R . .
C7 C -0.4215(2) 0.82888(19) 0.30452(11) 0.0217(3) Uani 1 1 d . . .
C8 C -0.3475(2) 0.64314(19) 0.33814(11) 0.0212(3) Uani 1 1 d . . .
C9 C -0.0599(3) 0.2705(2) 0.21001(13) 0.0329(4) Uani 1 1 d . . .
H9A H -0.1023 0.3906 0.1987 0.040 Uiso 1 1 d R . .
C10 C 0.0227(3) 0.1940(3) 0.13831(14) 0.0376(4) Uani 1 1 d . . .
H10A H 0.0343 0.2596 0.0775 0.045 Uiso 1 1 d R . .
C11 C 0.0860(3) 0.0208(2) 0.15431(13) 0.0323(4) Uani 1 1 d . . .
H11A H 0.1463 -0.0334 0.1052 0.039 Uiso 1 1 d R . .
C12 C 0.0639(2) -0.0727(2) 0.24183(11) 0.0234(3) Uani 1 1 d . . .
C13 C -0.0216(2) 0.0146(2) 0.30996(11) 0.0242(3) Uani 1 1 d . . .
H13A H -0.0395 -0.0484 0.3707 0.029 Uiso 1 1 d R . .
C14 C 0.1210(2) -0.2631(2) 0.26503(12) 0.0260(3) Uani 1 1 d . . .
H14A H 0.1714 -0.2969 0.3273 0.031 Uiso 1 1 d R . .
H14B H 0.0130 -0.3061 0.2644 0.031 Uiso 1 1 d R . .
C15 C 0.2035(2) -0.3705(2) 0.12030(11) 0.0229(3) Uani 1 1 d . . .
C16 C 0.3590(2) -0.4369(2) 0.05895(11) 0.0213(3) Uani 1 1 d . . .
C17 C 0.5340(2) -0.4091(2) 0.06455(12) 0.0270(3) Uani 1 1 d . . .
H17A H 0.5570 -0.3445 0.1089 0.032 Uiso 1 1 d R . .
C18 C 0.6745(2) -0.4721(2) 0.00656(12) 0.0259(3) Uani 1 1 d . . .
H18A H 0.7847 -0.4407 0.0199 0.039 Uiso 1 1 d R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O2 2.2328(14) 2_466 ?
Cd1 N1 2.2545(14) . ?
Cd1 O1W 2.2809(14) . ?
Cd1 O4 2.3019(13) . ?
Cd1 O3 2.4303(12) . ?
Cd1 O1 2.5026(14) 2_466 ?
Cd1 C8 2.7059(15) . ?
Cd1 C1 2.7153(17) 2_466 ?
O1 C1 1.251(2) . ?
O1 Cd1 2.5026(14) 2_466 ?
N1 C13 1.342(2) . ?
N1 C9 1.342(2) . ?
C1 O2 1.251(2) . ?
C1 C2 1.502(2) . ?
C1 Cd1 2.7153(17) 2_466 ?
O2 Cd1 2.2328(14) 2_466 ?
N2 C15 1.347(2) . ?
N2 C14 1.447(2) . ?
C2 C3 1.397(2) . ?
C2 C7 1.399(2) . ?
O3 C8 1.255(2) . ?
C3 C4 1.383(3) . ?
O4 C8 1.259(2) . ?
C4 C5 1.379(3) . ?
C5 C6 1.389(3) . ?
O6 C15 1.228(2) . ?
C6 C7 1.396(2) . ?
C7 C8 1.506(2) . ?
C9 C10 1.376(3) . ?
C10 C11 1.385(3) . ?
C11 C12 1.386(2) . ?
C12 C13 1.388(2) . ?
C12 C14 1.517(2) . ?
C15 C16 1.503(2) . ?
C16 C17 1.391(2) . ?
C16 C18 1.391(2) 2_645 ?
C17 C18 1.389(2) . ?
C18 C16 1.391(2) 2_645 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cd1 N1 143.38(6) 2_466 . ?
O2 Cd1 O1W 103.53(6) 2_466 . ?
N1 Cd1 O1W 90.23(5) . . ?
O2 Cd1 O4 97.08(5) 2_466 . ?
N1 Cd1 O4 117.86(5) . . ?
O1W Cd1 O4 86.05(5) . . ?
O2 Cd1 O3 99.76(5) 2_466 . ?
N1 Cd1 O3 92.27(5) . . ?
O1W Cd1 O3 136.76(5) . . ?
O4 Cd1 O3 55.08(4) . . ?
O2 Cd1 O1 54.44(5) 2_466 2_466 ?
N1 Cd1 O1 92.07(5) . 2_466 ?
O1W Cd1 O1 91.42(5) . 2_466 ?
O4 Cd1 O1 149.95(5) . 2_466 ?
O3 Cd1 O1 131.56(5) . 2_466 ?
O2 Cd1 C8 97.28(5) 2_466 . ?
N1 Cd1 C8 108.55(5) . . ?
O1W Cd1 C8 112.66(5) . . ?
O4 Cd1 C8 27.64(5) . . ?
O3 Cd1 C8 27.61(4) . . ?
O1 Cd1 C8 147.54(5) 2_466 . ?
O2 Cd1 C1 27.11(5) 2_466 2_466 ?
N1 Cd1 C1 118.58(5) . 2_466 ?
O1W Cd1 C1 97.36(6) . 2_466 ?
O4 Cd1 C1 123.42(5) . 2_466 ?
O3 Cd1 C1 118.69(5) . 2_466 ?
O1 Cd1 C1 27.36(5) 2_466 2_466 ?
C8 Cd1 C1 123.33(5) . 2_466 ?
C1 O1 Cd1 85.83(11) . 2_466 ?
C13 N1 C9 118.24(15) . . ?
C13 N1 Cd1 121.11(11) . . ?
C9 N1 Cd1 120.64(12) . . ?
O2 C1 O1 121.10(16) . . ?
O2 C1 C2 117.90(15) . . ?
O1 C1 C2 120.90(15) . . ?
O2 C1 Cd1 54.42(9) . 2_466 ?
O1 C1 Cd1 66.81(10) . 2_466 ?
C2 C1 Cd1 169.72(12) . 2_466 ?
C1 O2 Cd1 98.46(11) . 2_466 ?
C15 N2 C14 122.10(14) . . ?
C3 C2 C7 119.32(16) . . ?
C3 C2 C1 119.59(15) . . ?
C7 C2 C1 120.86(14) . . ?
C8 O3 Cd1 88.51(9) . . ?
C4 C3 C2 120.54(18) . . ?
C8 O4 Cd1 94.34(10) . . ?
C5 C4 C3 120.19(17) . . ?
C4 C5 C6 120.05(17) . . ?
C5 C6 C7 120.34(17) . . ?
C6 C7 C2 119.46(15) . . ?
C6 C7 C8 117.30(15) . . ?
C2 C7 C8 123.21(14) . . ?
O3 C8 O4 121.34(15) . . ?
O3 C8 C7 119.51(14) . . ?
O4 C8 C7 118.91(14) . . ?
O3 C8 Cd1 63.88(9) . . ?
O4 C8 Cd1 58.02(8) . . ?
C7 C8 Cd1 175.85(11) . . ?
N1 C9 C10 122.03(17) . . ?
C9 C10 C11 119.30(17) . . ?
C10 C11 C12 119.62(16) . . ?
C11 C12 C13 117.26(16) . . ?
C11 C12 C14 123.55(15) . . ?
C13 C12 C14 119.14(15) . . ?
N1 C13 C12 123.54(15) . . ?
N2 C14 C12 113.66(14) . . ?
O6 C15 N2 122.98(15) . . ?
O6 C15 C16 121.69(15) . . ?
N2 C15 C16 115.33(14) . . ?
C17 C16 C18 119.03(15) . 2_645 ?
C17 C16 C15 122.44(14) . . ?
C18 C16 C15 118.53(15) 2_645 . ?
C18 C17 C16 120.89(15) . . ?
C17 C18 C16 120.08(15) . 2_645 ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        28.33
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.073
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1975908'
loop_
_audit_author_name
_audit_author_address
'Han Shengwei'
;Bohai University
China
;
_audit_update_record             
;
2020-01-07 deposited with the CCDC.	2020-10-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H24 N4 O7 Zn'
_chemical_formula_weight         593.88

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P-1   '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6024(8)
_cell_length_b                   11.8975(11)
_cell_length_c                   13.2665(12)
_cell_angle_alpha                113.334(2)
_cell_angle_beta                 103.141(2)
_cell_angle_gamma                102.592(2)
_cell_volume                     1272.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2604
_cell_measurement_theta_min      1.78
_cell_measurement_theta_max      27.21

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             612
_exptl_absorpt_coefficient_mu    1.022
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.8618
_exptl_absorpt_correction_T_max  0.8959
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'sealed tube'
_diffrn_measurement_method       graphite
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8691
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_sigmaI/netI    0.0518
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.78
_diffrn_reflns_theta_max         27.21
_reflns_number_total             5650
_reflns_number_gt                4232
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0492P)²+0.2702P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5650
_refine_ls_number_parameters     361
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0442
_refine_ls_wR_factor_ref         0.1035
_refine_ls_wR_factor_gt          0.0939
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.15256(3) 0.16467(3) 0.67291(3) 0.03446(11) Uani 1 1 d . . .
N1 N 0.2253(2) 0.3038(2) 0.8474(2) 0.0354(5) Uani 1 1 d . . .
O1 O 0.3284(2) 0.1118(2) 0.6630(2) 0.0480(6) Uani 1 1 d . . .
C1 C 0.3313(3) 0.3035(3) 0.9335(3) 0.0437(7) Uani 1 1 d . . .
H1A H 0.3691 0.2323 0.9137 0.052 Uiso 1 1 d R . .
O1W O 0.2894(3) 0.6138(3) 0.3366(3) 0.0829(8) Uani 1 1 d . . .
H2WA H 0.2380 0.6615 0.3286 0.100 Uiso 1 1 d R . .
O2 O 0.2349(2) -0.0439(2) 0.7043(2) 0.0566(6) Uani 1 1 d . . .
N2 N 0.1871(2) 0.2882(2) 0.60283(19) 0.0325(5) Uani 1 1 d . . .
C2 C 0.3851(4) 0.4008(3) 1.0469(3) 0.0513(8) Uani 1 1 d . . .
H2A H 0.4617 0.3988 1.1064 0.062 Uiso 1 1 d R . .
O3 O 0.9538(2) 0.0425(2) 0.62598(19) 0.0444(5) Uani 1 1 d . . .
N3 N 0.2625(3) 0.7357(2) 1.0327(2) 0.0432(6) Uani 1 1 d . . .
H3A H 0.2985 0.8053 1.1043 0.052 Uiso 1 1 d R . .
C3 C 0.3290(4) 0.5027(3) 1.0745(3) 0.0499(8) Uani 1 1 d . . .
H3B H 0.3634 0.5706 1.1538 0.060 Uiso 1 1 d R . .
N4 N -0.0418(2) 0.2397(2) 0.26366(18) 0.0320(5) Uani 1 1 d . . .
H4A H -0.1112 0.1634 0.2446 0.038 Uiso 1 1 d R . .
C4 C 0.2213(3) 0.5046(3) 0.9876(3) 0.0367(6) Uani 1 1 d . . .
O4 O 0.8633(2) 0.2041(2) 0.6623(2) 0.0639(7) Uani 1 1 d . . .
O5 O 0.1262(3) 0.3452(2) 0.2095(2) 0.0635(7) Uani 1 1 d . . .
C5 C 0.1729(3) 0.4033(3) 0.8754(3) 0.0361(6) Uani 1 1 d . . .
H5A H 0.0966 0.4036 0.8146 0.043 Uiso 1 1 d R . .
O6 O 0.2757(2) 0.6512(2) 0.85241(18) 0.0480(5) Uani 1 1 d . . .
C6 C 0.1560(3) 0.6139(3) 1.0118(3) 0.0452(7) Uani 1 1 d . . .
H6A H 0.0676 0.5866 0.9450 0.054 Uiso 1 1 d R . .
H6B H 0.1239 0.6284 1.0780 0.054 Uiso 1 1 d R . .
C7 C 0.3094(3) 0.7449(3) 0.9471(3) 0.0372(6) Uani 1 1 d . . .
C8 C 0.4084(3) 0.8791(3) 0.9776(2) 0.0357(6) Uani 1 1 d . . .
C9 C 0.5171(3) 0.8883(3) 0.9255(3) 0.0407(7) Uani 1 1 d . . .
H9A H 0.5290 0.8102 0.8742 0.049 Uiso 1 1 d R . .
C10 C 0.6087(3) 1.0086(3) 0.9485(3) 0.0424(7) Uani 1 1 d . . .
H10A H 0.6779 0.9971 0.9063 0.064 Uiso 1 1 d R . .
C11 C 0.3306(3) 0.3666(3) 0.6356(3) 0.0430(7) Uani 1 1 d . . .
H11A H 0.4104 0.3635 0.6919 0.052 Uiso 1 1 d R . .
C12 C 0.3675(3) 0.4513(3) 0.5920(3) 0.0468(8) Uani 1 1 d . . .
H12A H 0.4703 0.5090 0.6195 0.056 Uiso 1 1 d R . .
C13 C 0.2548(3) 0.4542(3) 0.5086(2) 0.0387(7) Uani 1 1 d . . .
H13A H 0.2783 0.5122 0.4763 0.046 Uiso 1 1 d R . .
C14 C 0.1072(3) 0.3711(3) 0.4702(2) 0.0309(6) Uani 1 1 d . . .
C15 C 0.0780(3) 0.2918(3) 0.5219(2) 0.0312(6) Uani 1 1 d . . .
H15A H -0.0253 0.2375 0.4992 0.037 Uiso 1 1 d R . .
C16 C -0.0200(3) 0.3553(3) 0.3688(2) 0.0356(6) Uani 1 1 d . . .
H16A H -0.1126 0.3483 0.3859 0.043 Uiso 1 1 d R . .
H16B H 0.0063 0.4302 0.3564 0.043 Uiso 1 1 d R . .
C17 C 0.0386(3) 0.2430(3) 0.1945(2) 0.0362(6) Uani 1 1 d . . .
C18 C 0.0164(3) 0.1156(3) 0.0948(2) 0.0324(6) Uani 1 1 d . . .
C19 C -0.0304(3) -0.0029(3) 0.0967(2) 0.0360(6) Uani 1 1 d . . .
H19A H -0.0519 -0.0046 0.1634 0.043 Uiso 1 1 d R . .
C20 C -0.0470(3) -0.1174(3) 0.0018(2) 0.0380(7) Uani 1 1 d . . .
H20A H -0.0807 -0.1894 0.0169 0.057 Uiso 1 1 d R . .
C21 C 0.3311(3) 0.0127(3) 0.6771(2) 0.0328(6) Uani 1 1 d . . .
C22 C 0.4614(3) -0.0326(3) 0.6593(2) 0.0282(5) Uani 1 1 d . . .
C23 C 0.4600(3) -0.1520(3) 0.6533(3) 0.0420(7) Uani 1 1 d . . .
H23A H 0.3728 -0.2070 0.6558 0.050 Uiso 1 1 d R . .
C24 C 0.5819(3) -0.1929(3) 0.6416(3) 0.0481(8) Uani 1 1 d . . .
H24A H 0.5799 -0.2759 0.6369 0.058 Uiso 1 1 d R . .
C25 C 0.7070(3) -0.1144(3) 0.6373(3) 0.0381(7) Uani 1 1 d . . .
H25A H 0.7932 -0.1418 0.6321 0.046 Uiso 1 1 d R . .
C26 C 0.7111(3) 0.0054(3) 0.6431(2) 0.0293(6) Uani 1 1 d . . .
C27 C 0.5869(3) 0.0453(3) 0.6533(2) 0.0282(5) Uani 1 1 d . . .
H27A H 0.5884 0.1280 0.6574 0.034 Uiso 1 1 d R . .
C28 C 0.8508(3) 0.0923(3) 0.6438(2) 0.0357(6) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O3 1.9178(18) 1_455 ?
Zn1 O1 1.9394(17) . ?
Zn1 N2 2.036(2) . ?
Zn1 N1 2.076(2) . ?
N1 C5 1.338(3) . ?
N1 C1 1.348(3) . ?
O1 C21 1.270(3) . ?
C1 C2 1.369(4) . ?
O2 C21 1.229(3) . ?
N2 C15 1.341(3) . ?
N2 C11 1.343(3) . ?
C2 C3 1.385(4) . ?
O3 C28 1.279(3) . ?
O3 Zn1 1.9178(18) 1_655 ?
N3 C7 1.346(3) . ?
N3 C6 1.460(4) . ?
C3 C4 1.374(4) . ?
N4 C17 1.333(3) . ?
N4 C16 1.450(3) . ?
C4 C5 1.380(4) . ?
C4 C6 1.517(4) . ?
O4 C28 1.226(3) . ?
O5 C17 1.229(3) . ?
O6 C7 1.214(3) . ?
C7 C8 1.506(4) . ?
C8 C10 1.380(4) 2_677 ?
C8 C9 1.385(4) . ?
C9 C10 1.377(4) . ?
C10 C8 1.380(4) 2_677 ?
C11 C12 1.369(4) . ?
C12 C13 1.377(4) . ?
C13 C14 1.381(4) . ?
C14 C15 1.388(3) . ?
C14 C16 1.513(4) . ?
C17 C18 1.495(4) . ?
C18 C20 1.386(3) 2 ?
C18 C19 1.395(4) . ?
C19 C20 1.386(4) . ?
C20 C18 1.386(3) 2 ?
C21 C22 1.497(3) . ?
C22 C23 1.388(4) . ?
C22 C27 1.391(3) . ?
C23 C24 1.379(4) . ?
C24 C25 1.379(4) . ?
C25 C26 1.387(4) . ?
C26 C27 1.391(3) . ?
C26 C28 1.501(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Zn1 O1 122.57(9) 1_455 . ?
O3 Zn1 N2 120.89(9) 1_455 . ?
O1 Zn1 N2 97.62(8) . . ?
O3 Zn1 N1 110.99(9) 1_455 . ?
O1 Zn1 N1 102.69(9) . . ?
N2 Zn1 N1 98.11(9) . . ?
C5 N1 C1 117.9(3) . . ?
C5 N1 Zn1 118.99(19) . . ?
C1 N1 Zn1 122.9(2) . . ?
C21 O1 Zn1 116.84(16) . . ?
N1 C1 C2 122.1(3) . . ?
C15 N2 C11 117.9(2) . . ?
C15 N2 Zn1 124.49(17) . . ?
C11 N2 Zn1 117.56(18) . . ?
C1 C2 C3 119.2(3) . . ?
C28 O3 Zn1 115.51(18) . 1_655 ?
C7 N3 C6 121.0(3) . . ?
C4 C3 C2 119.4(3) . . ?
C17 N4 C16 121.9(2) . . ?
C3 C4 C5 118.0(3) . . ?
C3 C4 C6 122.0(3) . . ?
C5 C4 C6 119.9(3) . . ?
N1 C5 C4 123.3(3) . . ?
N3 C6 C4 113.4(2) . . ?
O6 C7 N3 122.3(3) . . ?
O6 C7 C8 122.3(3) . . ?
N3 C7 C8 115.3(3) . . ?
C10 C8 C9 119.4(3) 2_677 . ?
C10 C8 C7 122.7(3) 2_677 . ?
C9 C8 C7 117.9(3) . . ?
C10 C9 C8 120.3(3) . . ?
C9 C10 C8 120.3(3) . 2_677 ?
N2 C11 C12 122.5(3) . . ?
C11 C12 C13 119.3(3) . . ?
C12 C13 C14 119.4(2) . . ?
C13 C14 C15 117.8(2) . . ?
C13 C14 C16 123.1(2) . . ?
C15 C14 C16 118.8(2) . . ?
N2 C15 C14 123.0(2) . . ?
N4 C16 C14 109.4(2) . . ?
O5 C17 N4 122.5(3) . . ?
O5 C17 C18 120.5(2) . . ?
N4 C17 C18 117.0(2) . . ?
C20 C18 C19 119.5(2) 2 . ?
C20 C18 C17 117.8(2) 2 . ?
C19 C18 C17 122.7(2) . . ?
C20 C19 C18 119.8(2) . . ?
C19 C20 C18 120.7(2) . 2 ?
O2 C21 O1 123.5(2) . . ?
O2 C21 C22 120.8(2) . . ?
O1 C21 C22 115.8(2) . . ?
C23 C22 C27 119.3(2) . . ?
C23 C22 C21 119.6(2) . . ?
C27 C22 C21 121.0(2) . . ?
C24 C23 C22 120.4(2) . . ?
C23 C24 C25 120.0(3) . . ?
C24 C25 C26 120.7(2) . . ?
C25 C26 C27 119.0(2) . . ?
C25 C26 C28 120.0(2) . . ?
C27 C26 C28 120.9(2) . . ?
C22 C27 C26 120.6(2) . . ?
O4 C28 O3 123.5(2) . . ?
O4 C28 C26 120.8(2) . . ?
O3 C28 C26 115.7(2) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.21
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.060
